1,2,3,4-tetrahydroisoquinoline
fo-a75c7ec83a1c1e4c
Identity
- Type
- Neutral molecule
- CAS
- 91-21-4
- EC
- 202-050-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
6- 1,2,3,4-Tetrahydro-2-azanaphthalene
- 1,2,3,4-Tetrahydro-2-isoquinoline
- 1,2,3,4-Tetrahydroisoquinline
- 3,4-Dihydro-1H-isoquinoline
- Isoquinoline, 1,2,3,4-tetrahydro-
- Tetrahydroisoquinoline
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | UWYZHKAOTLEWKK-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2 |
| IUPAC name chemrof:IUPAC_name | 1,2,3,4-tetrahydroisoquinoline |
| Molecular formula chemrof:molecular_formula | C9H11N |
| Molecular mass chemrof:molecular_mass | 133.194 |
| Monoisotopic mass chemrof:monoisotopic_mass | 133.089149 |
| SMILES string chemrof:smiles_string | c1ccc2c(c1)CCNC2 |
Known URLs
13Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=91-21-4 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125498 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.001.864 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID6026115 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=15312 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL14346 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/56W89FBX3E | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0012489 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.337K | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42031 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/7046 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q411677 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Tetrahydroisoquinoline | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| aa853a5b-7535-4526-aaf6-83fb2ff84eb4 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| e025a016-2a3c-434c-b02e-11abed51fae5 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| b4cf68ea-8a58-479b-93a1-37aee1bc2f9a | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| d1462b35-d2eb-49a9-912b-e90bc10b407f | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| aa06f5ae-84ea-4f64-9549-fde08080eab1 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 6c814658-01a2-4668-884c-e97401184c00 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| e7d73db4-5759-4bde-8f18-bfb2e28e7c0f | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| e6f7fd11-3056-479b-a424-fdde56f26728 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 95cef000-b900-475e-96a0-a21e00e3bce3 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 6d0f1562-5f0d-4baa-b410-520c45a84f1f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 28f7c576-6e8f-416f-95a0-4ae6463c0e12 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 0bef4193-4bcc-40ba-97a8-23975e837c82 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| f89eebc5-a525-4259-a4f3-cf9af9037e54 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-a75c7ec83a1c1e4c",
"prefLabel": [
{
"@value": "1,2,3,4-tetrahydroisoquinoline",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "1,2,3,4-Tetrahydro-2-azanaphthalene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91-21-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91-21-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,2,3,4-Tetrahydro-2-isoquinoline",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91-21-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91-21-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,2,3,4-Tetrahydroisoquinline",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91-21-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91-21-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3,4-Dihydro-1H-isoquinoline",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91-21-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91-21-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isoquinoline, 1,2,3,4-tetrahydro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91-21-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91-21-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tetrahydroisoquinoline",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91-21-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91-21-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C9H11N"
],
"attested_by": {
"C9H11N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"c1ccc2c(c1)CCNC2"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"UWYZHKAOTLEWKK-UHFFFAOYSA-N"
],
"attested_by": {
"UWYZHKAOTLEWKK-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"c1ccc2c(c1)CCNC2"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"c1ccc2c(c1)CCNC2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,2,3,4-tetrahydroisoquinoline"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"c1ccc2c(c1)CCNC2"
]
}
],
"attested_by": {
"c1ccc2c(c1)CCNC2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,2,3,4-tetrahydroisoquinoline"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"c1ccc2c(c1)CCNC2"
]
}
],
"attested_by": {
"InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1,2,3,4-tetrahydroisoquinoline"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,2,3,4-tetrahydroisoquinoline"
]
},
"attested_by": {
"1,2,3,4-tetrahydroisoquinoline": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
133.194
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1CNCC2=CC=CC=C21"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"c1ccc2c(c1)CCNC2"
]
}
],
"attested_by": {
"133.194": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
133.089149
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1CNCC2=CC=CC=C21"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"c1ccc2c(c1)CCNC2"
]
}
],
"attested_by": {
"133.089149": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.337K",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.001.864",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=91-21-4",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID6026115",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=15312",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://en.wikipedia.org/wiki/Tetrahydroisoquinoline",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/56W89FBX3E",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://hmdb.ca/metabolites/HMDB0012489",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/7046",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.by_cas[91-21-4]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125498",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL14346",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42031",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q411677",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7046;CAS:91-21-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91-21-4]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0bef4193-4bcc-40ba-97a8-23975e837c82",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"91-21-4"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=91-21-4"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=91-21-4"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"202-050-0"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=202-050-0"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works